[CP2K-user] [CP2K:15040] Problems in BSSE

[Jonathan Campeggio]

Thank you, Lenard, for your answer. I do not understand why it works with
ethanol but not for water. In any case, I have tried with  ADDDES_MOS 10
and now I do not receive any warnings.
Jonathan

Il giorno mar 30 mar 2021 alle ore 10:17 Lenard Carroll <
lenardc... at gmail.com> ha scritto:

> This comes from the flag "ADDED_MOS 50" from your input file. "ADDED_MOS"
> is the number of additional molecular orbitals added for each spin. You
> specified to use more additional molecular orbitals than what is available
> for your system. You could either play around with the number and decrease
> it until it fixes the warning, or just ignore it since if I'm not mistaken,
> CP2K just uses the maximum number possible. I played around with it in the
> past and changing it/ignoring it didn't affect my results, that being said,
> your situation could be different.
>
> On Tue, Mar 30, 2021 at 10:11 AM Jonathan Campeggio <
> jonathan... at gmail.com> wrote:
>
>>
>> Dear cp2k developers/users,
>>  I am doing BSSE calculations for small species adsorbed on palladium
>> surfaces (111). I have not problems in the case of ethanol, but when I
>> replace it with water it gives a strange warning in the water scf :
>>
>> *** WARNING in qs_environment.F:1142 :: More added MOs requested than ***
>>  *** available. The full set of unoccupied MOs will be used.           ***
>>
>> I am quite sure about the PBC conditions and also the basis are the same
>> of the ethanol case. I do not know how to solve the problem.
>>
>> Best regards,
>> Jonathan
>>
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